4-[(4S,5S)-7-cyano-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine-1-carboxylic acid

C16H19N3O4 — CID 68925124

IUPAC4-[(4S,5S)-7-cyano-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine-1-carboxylic acid
SMILESN#Cc1ccc2c(c1)[C@H](N1CCN(C(=O)O)CC1)[C@@H](O)CCO2
InChIInChI=1S/C16H19N3O4/c17-10-11-1-2-14-12(9-11)15(13(20)3-8-23-14)18-4-6-19(7-5-18)16(21)22/h1-2,9,13,15,20H,3-8H2,(H,21,22)/t13-,15-/m0/s1
InChIKeyRSFFHFHCPIKKLU-ZFWWWQNUSA-N
MW317.35 g/mol
LogP1.04
Rot. Bonds1

About 4-[(4S,5S)-7-cyano-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine-1-carboxylic acid

4-[(4S,5S)-7-cyano-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine-1-carboxylic acid (PubChem CID 68925124) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 4-[(4S,5S)-7-cyano-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4S,5S)-7-cyano-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine-1-carboxylic acid
PubChem CID68925124
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name4-[(4S,5S)-7-cyano-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine-1-carboxylic acid
SMILESN#Cc1ccc2c(c1)[C@H](N1CCN(C(=O)O)CC1)[C@@H](O)CCO2
InChIInChI=1S/C16H19N3O4/c17-10-11-1-2-14-12(9-11)15(13(20)3-8-23-14)18-4-6-19(7-5-18)16(21)22/h1-2,9,13,15,20H,3-8H2,(H,21,22)/t13-,15-/m0/s1
InChIKeyRSFFHFHCPIKKLU-ZFWWWQNUSA-N
XLogP1.04
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4S,5S)-7-cyano-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[(4S,5S)-7-cyano-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine-1-carboxylic acid (CID 68925124) is 4-[(4S,5S)-7-cyano-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[(4S,5S)-7-cyano-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[(4S,5S)-7-cyano-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine-1-carboxylic acid is N#Cc1ccc2c(c1)[C@H](N1CCN(C(=O)O)CC1)[C@@H](O)CCO2.
What is the InChIKey of 4-[(4S,5S)-7-cyano-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine-1-carboxylic acid?
The InChIKey is RSFFHFHCPIKKLU-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H19N3O4/c17-10-11-1-2-14-12(9-11)15(13(20)3-8-23-14)18-4-6-19(7-5-18)16(21)22/h1-2,9,13,15,20H,3-8H2,(H,21,22)/t13-,15-/m0/s1.
What are the key properties of 4-[(4S,5S)-7-cyano-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine-1-carboxylic acid?
4-[(4S,5S)-7-cyano-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine-1-carboxylic acid has a molecular weight of 317.35 g/mol, XLogP of 1.04, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S,5S)-7-cyano-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68925124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).